New software includes ML for designing materials
Last month, this company released MedeA 3.3 — Material Intelligence (photo). With the integrated and intuitive MedeA Environment, researchers build quantum-mechanical descriptions of systems using VASP 6, create machine-learning (ML) based potentials to capture the resulting energy surface, employ these descriptions in large length and time scale simulations using the LAMMPS package, and analyze results interactively. MedeA 3.3 includes updates to key server codes including: VASP 6.2.1, LAMMPS29Oct20, and GIBBS 9.7.4, increased platform support, and a range of performance enhancements and productivity features throughout. Additional enhancements facilitate the evaluation of vibrational entropy contributions to system free energy, model construction and editing improvements, and enhanced and extended parameter sets for atomistic organic (PCFF+) and mesoscopic systems. — Materials Design, Inc., San Diego, Calif.